mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
65 lines
2.2 KiB
Fortran
65 lines
2.2 KiB
Fortran
|
BEGIN_PROVIDER [ double precision, one_body_dm_mo_detachment, (mo_tot_num,mo_tot_num,2:N_states) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_attachment, (mo_tot_num,mo_tot_num,2:N_states) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Detachment and attachment density matrices in MO basis
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j, k, istate
|
||
|
|
double precision :: km(mo_tot_num), kp(mo_tot_num)
|
||
|
|
|
||
|
|
one_body_dm_mo_detachment = 0.d0
|
||
|
|
one_body_dm_mo_attachment = 0.d0
|
||
|
|
|
||
|
|
do istate=2,N_states
|
||
|
|
|
||
|
|
km(:) = 0.d0
|
||
|
|
kp(:) = 0.d0
|
||
|
|
do i=1,mo_tot_num
|
||
|
|
if (one_body_dm_mo_diff_eigvalues(i,istate) < 0) then
|
||
|
|
km(i) = -one_body_dm_mo_diff_eigvalues(i,istate)
|
||
|
|
else
|
||
|
|
kp(i) = one_body_dm_mo_diff_eigvalues(i,istate)
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
|
||
|
|
! Attachment
|
||
|
|
do k=1,mo_tot_num
|
||
|
|
do j=1,mo_tot_num
|
||
|
|
do i=1,mo_tot_num
|
||
|
|
one_body_dm_mo_detachment(i,j,istate) = one_body_dm_mo_detachment(i,j,istate) + &
|
||
|
|
one_body_dm_mo_diff_eigvectors(i,k,istate)*km(k)* &
|
||
|
|
one_body_dm_mo_diff_eigvectors(j,k,istate)
|
||
|
|
one_body_dm_mo_attachment(i,j,istate) = one_body_dm_mo_attachment(i,j,istate) + &
|
||
|
|
one_body_dm_mo_diff_eigvectors(i,k,istate)*kp(k)* &
|
||
|
|
one_body_dm_mo_diff_eigvectors(j,k,istate)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, one_body_dm_ao_detachment, (ao_num,ao_num,2:N_states) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, one_body_dm_ao_attachment, (ao_num,ao_num,2:N_states) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Detachment and attachment density matrices in AO basis
|
||
|
|
END_DOC
|
||
|
|
integer :: istate
|
||
|
|
do istate=2,N_states
|
||
|
|
call mo_to_ao_no_overlap( &
|
||
|
|
one_body_dm_mo_attachment(1,1,istate), &
|
||
|
|
size(one_body_dm_mo_attachment,1), &
|
||
|
|
one_body_dm_ao_attachment(1,1,istate), &
|
||
|
|
size(one_body_dm_ao_attachment,1) )
|
||
|
|
call mo_to_ao_no_overlap( &
|
||
|
|
one_body_dm_mo_detachment(1,1,istate), &
|
||
|
|
size(one_body_dm_mo_detachment,1), &
|
||
|
|
one_body_dm_ao_detachment(1,1,istate), &
|
||
|
|
size(one_body_dm_ao_detachment,1) )
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|